| CAS Number | 92614-57-8 |
| Catalog Number | AG01AD9R(AGN-PC-02JQT9) |
| Chemical Name | 4-[(CHLOROSULFONYL)METHYL]BENZOIC ACID |
| IUPAC Name | 4-(chlorosulfonylmethyl)benzoic acid |
| InChI | InChI=1S/C8H7ClO4S/c9-14(12,13)5-6-1-3-7(4-2-6)8(10)11/h1-4H,5H2,(H,10,11) |
| InChI Key | DAGYFDUEPISFBZ-UHFFFAOYSA-N |
| MDL Number | MFCD18324286 |
| Molecular Formula | C8H7ClO4S |
| Molecular Weight | 234.6568 |
| SMILES | ClS(=O)(=O)CC1=CC=C(C(=O)O)C=C1 |
| Synonyms | 4-((Chlorosulfonyl)methyl)benzoic acid,
92614-57-8,
4-[(chlorosulfonyl)methyl]benzoic acid,
SCHEMBL18389723,
AKOS006335785,
ZINC103582122,
|
| Complexity | 298 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 233.975g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 234.65g/mol |
| Monoisotopic Mass | 233.975g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 79.8A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.8 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number